ChemSpider 2D Image | MFCD00057768 | C18H34O3

MFCD00057768

  • Molecular FormulaC18H34O3
  • Average mass298.461 Da
  • Monoisotopic mass298.250793 Da
  • ChemSpider ID66905

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1680-36-0 [RN]
216-854-4 [EINECS]
8VOV8 [WLN]
Anhydride nonanoïque [French] [ACD/IUPAC Name]
MFCD00057768
Nonanoic acid anhydride
Nonanoic acid,1,1'-anhydride
Nonanoic anhydride [ACD/IUPAC Name]
Nonansäureanhydrid [German] [ACD/IUPAC Name]
[1680-36-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N2757_SIGMA [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 335.3±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 154.1±5.2 °C
    Index of Refraction: 1.447
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 6.96
    ACD/LogD (pH 5.5): 7.45
    ACD/BCF (pH 5.5): 268913.81
    ACD/KOC (pH 5.5): 267973.31
    ACD/LogD (pH 7.4): 7.45
    ACD/BCF (pH 7.4): 268913.81
    ACD/KOC (pH 7.4): 267973.31
    Polar Surface Area: 43 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 326.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000232  (Modified Grain method)
    Subcooled liquid VP: 0.000527 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05243
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051857 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -1.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8223
   Biowin2 (Non-Linear Model)     :   0.9211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5168
   Biowin6 (MITI Non-Linear Model):   0.4902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4053
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0703 Pa (0.000527 mm Hg)
  Log Koa (Koawin est  ): 7.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-005 
       Octanol/air (Koa) model:  6.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.000509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4750 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4446
      Log Koc:  3.648 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.057E+002  L/mol-sec
  Kb Half-Life at pH 8:      19.073  minutes
  Kb Half-Life at pH 7:       3.179  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.649 (BCF = 446.1)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00188 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.301  hours
    Half-Life from Model Lake :        170  hours   (7.082 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.72  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.701           14.7         1000       
   Water     5.54            360          1000       
   Soil      36.2            720          1000       
   Sediment  57.5            3.24e+003    0          
     Persistence Time: 956 hr

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